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SUMMARY:Mechanism-of-action analysis of structurally and biologically simi
 lar compounds - Azedine Zoufir
DTSTART:20160422T112000Z
DTEND:20160422T114000Z
UID:TALK62970@talks.cam.ac.uk
CONTACT:Alex Thom
DESCRIPTION:The BioMAP systems are high-quality phenotypic screening assay
 s and part of EPA’s ToxCast effort to prioritise chemical testing. Based
  on a robust metric\, the nScore\, 370 compounds were grouped into 82 clus
 ters using their BioMAP profiles. It was found that compounds having a str
 uctural similarity corresponding to a Tanimoto coefficient of > 0.7 had si
 milar BioMAP profiles. Since 4 out of the 82 clusters had compounds that w
 ere similar biologically and structurally\, we hypothesized that these com
 pounds had a similar mechanism of action.  We decided to investigate the p
 utative molecular targets of these using a novel target prediction algorit
 hm\, and for 3 out of the 4 clusters\, all compounds had the same target p
 rofile\, while no targets were predicted for the remaining cluster. Anothe
 r 466 compounds that were not initially clustered were used to validate th
 e above hypothesis. Using target prediction alone\, these compounds were a
 ssociated to one of the 3 clusters if they matched the common target profi
 le of the cluster. Compound associated this way were not only structurally
  similar\, but also had a BioMAP profile that closely matched the BioMAP p
 rofiles of the other compounds in the cluster. Consequently\, compounds wi
 th similar mechanisms of action may be a result of chemical similarity and
  may yield similar biological activity.
LOCATION:Unilever Lecture Theatre\, Department of Chemistry
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